Dear All,
I am in the process of upgrading to python 2.7 under Windows, and part
of this has included moving to the RDKit_2011_03_2 (py27) build. I had
previously done most work with earlier versions of RDKit under python
2.6, but have found a problem with calling Draw.MolToImage() with the
latest RDKit binary for both py26 and py27:
Traceback (innermost last):
File "C:\Python26\lib\site-packages\Pmw\Pmw_1_3\lib\PmwBase.py", line
1747, in __call__
return apply(self.func, args)
File "C:\Python26\lib\site-packages\pmg_tk\startup\VerMOL.py", line
1188, in
command=lambda
s=self:s.draw_ligand(self.modelling_chainlist.listbox, self.ligcanvas,
self.smiles, '3D',200,200, 'modelling_lig_image'))
File "C:\Python26\lib\site-packages\pmg_tk\startup\VerMOL.py", line
2871, in draw_ligand
im = Draw.MolToImage(mol, size=(x,y))
File "C:\Python26\RDKit_2011_03_2\rdkit\Chem\Draw\__init__.py", line
71, in MolToImage
drawer.AddMol(mol,**kwargs)
File "C:\Python26\RDKit_2011_03_2\rdkit\Chem\Draw\MolDrawing.py", line
361, in AddMol
color=color,width=width,color2=color2)
File "C:\Python26\RDKit_2011_03_2\rdkit\Chem\Draw\MolDrawing.py", line
190, in _drawBond
dash=self.dash)
File "C:\Python26\RDKit_2011_03_2\rdkit\Chem\Draw\MolDrawing.py", line
169, in _drawWedgedBond
self.canvas.addCanvasDashedWedge(poly[0],poly[1],poly[2],color=color)
File "C:\Python26\RDKit_2011_03_2\rdkit\Chem\Draw\spingCanvas.py",
line 104, in addCanvasDashedWedge
pts1 = _getLinePoints(p1,p2,dash)
: global name '_getLinePoints' is not
defined
Not a big problem to sort - I think spingCanvas.addCanvasDashedWedge()
should read:
pts1 = self._getLinePoints(p1,p2,dash)
pts2 = self._getLinePoints(p1,p3,dash)
on lines 104, 105 instead of:
pts1 = _getLinePoints(p1,p2,dash)
pts2 = _getLinePoints(p1,p3,dash)
Anyway, this is only a problem if spingCanvas is being called - which I
think only happens as a last resort if aggdraw or cairo aren't found.
So on that note, the reason I was calling spingCanvas was that I don't
have a build of aggdraw for python 2.7, and I have found that when
cairo/pycairo are available to python 2.7 I get a pythonw.exe
Application Error at the point of calling Draw.MolToImage(). Under
python 2.6 I thought I would see what would happen if I removed aggdraw
to force cairo into play (different version of PIL, different version of
cairo - not an ideal comparison!):
File "C:\Python26\RDKit_2011_03_2\rdkit\Chem\Draw\__init__.py", line 54,
in MolToImage
canvas = Canvas(img)
File "C:\Python26\RDKit_2011_03_2\rdkit\Chem\Draw\cairoCanvas.py",
line 38, in __init__
imgd = image.tostring("raw","BGRA")
File "C:\Python26\lib\site-packages\PIL\Image.py", line 516, in
tostring
e = _getencoder(self.mode, encoder_name, args)
File "C:\Python26\lib\site-packages\PIL\Image.py", line 389, in
_getencoder
return apply(encoder, (mode,) + args + extra)
: unknown raw mode
If it helps, I can follow-up with more details on exact versions of
DLLs, etc; but for now wondered if:
(a) anybody had a version of aggdraw for windows, built with python 2.7?
(b) or any recommendations for reliable PIL / cairo / pycairo
combinations for python 2.7 / windows?
Kind regards
James
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